[(3S)-1-ethyl-5-oxopyrrolidin-3-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate

About [(3S)-1-ethyl-5-oxopyrrolidin-3-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate

[(3S)-1-ethyl-5-oxopyrrolidin-3-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate (PubChem CID 146488830) has the molecular formula C24H25FN6O4 and a molecular weight of 480.50 g/mol. Its IUPAC name is [(3S)-1-ethyl-5-oxopyrrolidin-3-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate.

Molecular Properties

Compound Name	[(3S)-1-ethyl-5-oxopyrrolidin-3-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate
PubChem CID	146488830
Molecular Formula	C24H25FN6O4
Molecular Weight	480.50 g/mol
Exact Mass	480.19
IUPAC Name	[(3S)-1-ethyl-5-oxopyrrolidin-3-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate
SMILES	CCN1C[C@@H](OC(=O)Nc2cc3cc(-c4cnc5c(c4C)NCCO5)c(F)c(N)c3cn2)CC1=O
InChI	InChI=1S/C24H25FN6O4/c1-3-31-11-14(8-19(31)32)35-24(33)30-18-7-13-6-15(20(25)21(26)17(13)10-28-18)16-9-29-23-22(12(16)2)27-4-5-34-23/h6-7,9-10,14,27H,3-5,8,11,26H2,1-2H3,(H,28,30,33)/t14-/m0/s1
InChIKey	AYSLSLJZPWDTLT-AWEZNQCLSA-N
XLogP	3.30
TPSA	131.70 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	4
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.50
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aniline', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-ethyl-5-oxopyrrolidin-3-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate?

The IUPAC name of [(3S)-1-ethyl-5-oxopyrrolidin-3-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate (CID 146488830) is [(3S)-1-ethyl-5-oxopyrrolidin-3-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate.

What is the SMILES notation for [(3S)-1-ethyl-5-oxopyrrolidin-3-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate?

The canonical SMILES for [(3S)-1-ethyl-5-oxopyrrolidin-3-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate is CCN1C[C@@H](OC(=O)Nc2cc3cc(-c4cnc5c(c4C)NCCO5)c(F)c(N)c3cn2)CC1=O.

What is the InChIKey of [(3S)-1-ethyl-5-oxopyrrolidin-3-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate?

The InChIKey is AYSLSLJZPWDTLT-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H25FN6O4/c1-3-31-11-14(8-19(31)32)35-24(33)30-18-7-13-6-15(20(25)21(26)17(13)10-28-18)16-9-29-23-22(12(16)2)27-4-5-34-23/h6-7,9-10,14,27H,3-5,8,11,26H2,1-2H3,(H,28,30,33)/t14-/m0/s1.

What are the key properties of [(3S)-1-ethyl-5-oxopyrrolidin-3-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate?

[(3S)-1-ethyl-5-oxopyrrolidin-3-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate has a molecular weight of 480.50 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-ethyl-5-oxopyrrolidin-3-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate is sourced from PubChem (CID 146488830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).